1-isocyanato-1-propoxypropane

C7H13NO2 — CID 166729316

IUPAC1-isocyanato-1-propoxypropane
SMILESCCCOC(CC)N=C=O
InChIInChI=1S/C7H13NO2/c1-3-5-10-7(4-2)8-6-9/h7H,3-5H2,1-2H3
InChIKeyDRLKYYPUCZPXFR-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.48
Rot. Bonds5

About 1-isocyanato-1-propoxypropane

1-isocyanato-1-propoxypropane (PubChem CID 166729316) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-isocyanato-1-propoxypropane.

Molecular Properties

Compound Name1-isocyanato-1-propoxypropane
PubChem CID166729316
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-isocyanato-1-propoxypropane
SMILESCCCOC(CC)N=C=O
InChIInChI=1S/C7H13NO2/c1-3-5-10-7(4-2)8-6-9/h7H,3-5H2,1-2H3
InChIKeyDRLKYYPUCZPXFR-UHFFFAOYSA-N
XLogP1.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-propoxypropane?
The IUPAC name of 1-isocyanato-1-propoxypropane (CID 166729316) is 1-isocyanato-1-propoxypropane.
What is the SMILES notation for 1-isocyanato-1-propoxypropane?
The canonical SMILES for 1-isocyanato-1-propoxypropane is CCCOC(CC)N=C=O.
What is the InChIKey of 1-isocyanato-1-propoxypropane?
The InChIKey is DRLKYYPUCZPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-5-10-7(4-2)8-6-9/h7H,3-5H2,1-2H3.
What are the key properties of 1-isocyanato-1-propoxypropane?
1-isocyanato-1-propoxypropane has a molecular weight of 143.19 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-propoxypropane is sourced from PubChem (CID 166729316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).